Chasing Collective Variables using Autoencoders and biased trajectories

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Chasing Collective Variables using Autoencoders and biased trajectories

22 April 2021

Zineb Belkacemi

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Papers citing "Chasing Collective Variables using Autoencoders and biased trajectories"

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Title
PETIMOT: A Novel Framework for Inferring Protein Motions from Sparse Data Using SE(3)-Equivariant Graph Neural Networks Valentin Lombard Sergei Grudinin É. Laine 124 1 0 19 Mar 2025
Neumann eigenmaps for landmark embedding Shashank Sule Wojciech Czaja 92 0 0 10 Feb 2025
Machine Learning of Slow Collective Variables and Enhanced Sampling via Spatial Techniques Tuğçe Gökdemir Jakub Rydzewski 121 2 0 31 Dec 2024
On theoretical guarantees and a blessing of dimensionality for nonconvex sampling Martin Chak 129 2 0 12 Nov 2024
From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach Timothée Devergne Vladimir Kostic Michele Parrinello Massimiliano Pontil 75 3 0 13 Jun 2024
Micro-Macro Consistency in Multiscale Modeling: Score-Based Model Assisted Sampling of Fast/Slow Dynamical Systems Ellis R. Crabtree J. M. Bello-Rivas Ioannis G. Kevrekidis 67 3 0 10 Dec 2023
Learning noise-induced transitions by multi-scaling reservoir computing Zequn Lin Zhaofan Lu Zengru Di Ying Tang 96 4 0 11 Sep 2023
Understanding recent deep-learning techniques for identifying collective variables of molecular dynamics Wei Zhang Christof Schütte 64 5 0 01 Jul 2023
Differentiable Simulations for Enhanced Sampling of Rare Events Martin Sípka Johannes C. B. Dietschreit Lukáš Grajciar Rafael Gómez-Bombarelli 136 11 0 09 Jan 2023
Computing non-equilibrium trajectories by a deep learning approach E. Simonnet AI4CE 64 7 0 08 Oct 2022
GANs and Closures: Micro-Macro Consistency in Multiscale Modeling Ellis R. Crabtree J. M. Bello-Rivas Andrew L. Ferguson Ioannis G. Kevrekidis AI4CE 62 4 0 23 Aug 2022
Transferring Chemical and Energetic Knowledge Between Molecular Systems with Machine Learning Sajjad Heydari S. Raniolo L. Livi V. Limongelli 75 2 0 06 May 2022